CombiningParticlePotentialParsing
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Last change
on this file since ff4fff9 was e3c4c5, checked in by Frederik Heber <heber@…>, 10 years ago |
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MpqcParser additionally allows to save optimization jobs.
- this is enabled via a new flag "jobtype" that can be either Default or
Optimization.
- also storing "checkpoint = no" per default for all mpqc input files. This is
a safety measures such that no old checkpoint files are used that reside in
the same folder accidentally. This is especially important for fragment
files.
- TESTFIX: changed all regression tests comparing against .in files, added
new checkpoint statement.
- TESTFIX: changed unit test ParserMpqcUnitTest in the same manner.
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Property mode
set to
100644
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File size:
417 bytes
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| 1 | mpqc: (
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| 2 | checkpoint = no
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| 3 | savestate = no
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| 4 | do_gradient = yes
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| 5 | mole<CLKS>: (
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| 6 | functional<StdDenFunctional>:(name=B3LYP)
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| 7 | molecule = $:molecule
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| 8 | basis = $:basis
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| 9 | maxiter = 499
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| 10 | memory = 16000000
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| 11 | )
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| 12 | )
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| 13 | molecule<Molecule>: (
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| 14 | unit = angstrom
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| 15 | { atoms geometry } = {
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| 16 | O [ -0.505735 0 0 ]
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| 17 | H [ 0.252867 0 0.504284 ]
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| 18 | H [ 0.252867 0 -0.504284 ]
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| 19 | }
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| 20 | )
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| 21 | basis<GaussianBasisSet>: (
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| 22 | name = "4-31G"
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| 23 | molecule = $:molecule
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| 24 | )
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